ID: ALA3214096

Max Phase: Preclinical

Molecular Formula: C20H26N8O2

Molecular Weight: 410.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1

Standard InChI:  InChI=1S/C20H26N8O2/c29-28(30)17-9-7-8-16(14-17)15-21-25-18-22-19(26-10-3-1-4-11-26)24-20(23-18)27-12-5-2-6-13-27/h7-9,14-15H,1-6,10-13H2,(H,22,23,24,25)/b21-15+

Standard InChI Key:  SVNOKVLWBFXZIQ-RCCKNPSSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 410.48

Molecular Weight (Monoisotopic): 410.2179

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 112.68

Molecular Species: ZWITTERION

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -7.53

CX Basic pKa: 11.38

CX LogP: 5.58

CX LogD: 5.20

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays